Cefsulodin

Synopsis, Chemistry

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Also known as: Schembl193928

Molecular Formula

C₂₂H₂₀N₄NaO₈S₂+

Molecular Weight

555.5 g/mol

InChI Key

REACMANCWHKJSM-WXNNVNCASA-N

1 2D Structure

Cefsulodin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/t15-,17?,21-;/m1./s1

2.1.3 InChI Key

REACMANCWHKJSM-WXNNVNCASA-N

2.1.4 Canonical SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]

2.1.5 Isomeric SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl193928

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀N₄NaO₈S₂+
Molecular Weight	555.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	555.06202524 g/mol
Monoisotopic Mass	555.06202524 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	37
Formal Charge	1
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2